##TITLE=$$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/Spectrus 2014 v 14.02
##TIC=478054.093750
##DATA TYPE=MASS SPECTRUM
##DATA CLASS=PEAK TABLE
##ORIGIN=
##OWNER=
##.IONIZATION MODE=ESI-
##SPECTROMETER/DATA SYSTEM=Orbitrap Elite/Orbitrap Elite
$$ =====================================================
$$ Start of Advanced Chemistry Development specific data
$$ =====================================================
##$ACD DATA TYPE=p
##$MS_FRAGMENTS=ACDTABLE(Fragment,Formula,Label,mzCalc,mzExp,TICCalc,TICExp,RICalc,AQI,RDBE)

$$ =====================================================
$$ End of Advanced Chemistry Development specific data
$$ =====================================================
##NPOINTS=485
##FIRSTX=85.51217651
##LASTX=334.76702881
##MAXX=10000.00000000
##MINX=0.00000000
##MAXY=0.00000000
##MINY=0.00000000
##XFACTOR=1.0000000000
##YFACTOR=1.000000000000000
##FIRSTY=0.00000000
##XUNITS=M/Z
##YUNITS=RELATIVE ABUNDANCE
##PEAK TABLE=(XY..XY)
85.512176513672, 0 85.512519836426, 1.40608 85.512855529785, 2.109318 85.513191223145, 2.420606
85.513534545898, 2.173864 85.513870239258, 1.513337 85.514205932617, 0
86.256187438965, 0 86.256530761719, 1.242526 86.256874084473, 2.107172
86.257217407227, 2.693894 86.25756072998, 2.674029 86.25789642334, 2.073532
86.258239746094, 1.22639 86.258583068848, 0 87.627456665039, 0 87.627807617187, 1.38884
87.628158569336, 2.325898 87.628509521484, 2.773131 87.628860473633, 2.40126
87.629211425781, 1.435242 87.629554748535, 0 90.893333435059, 0 90.893699645996, 1.359845
90.894073486328, 2.058699 90.894439697266, 2.413749 90.894813537598, 2.210688
90.89518737793, 1.575474 90.895538330078, 0 99.336364746094, 0 99.336784362793, 0.914502
99.337211608887, 2.008501 99.337631225586, 3.020688 99.33805847168, 3.28809
99.338485717773, 2.640037 99.338905334473, 1.580166 99.339324951172, 0
99.710578918457, 0 99.711006164551, 1.452793 99.711433410645, 2.131918
99.711860656738, 2.390917 99.712287902832, 2.045986 99.712715148926, 1.277328
99.713134765625, 0 101.793243408203, 0 101.793678283691, 1.282542 101.794120788574, 2.064023
101.794555664063, 2.40907 101.794998168945, 2.1526 101.795440673828, 1.508875
101.795860290527, 0 110.376289367676, 0 110.37678527832, 1.655189 110.377281188965, 2.653237
110.377777099609, 3.174532 110.378280639648, 2.750323 110.378776550293, 1.635141
110.379241943359, 0 122.184661865234, 0 122.185241699219, 1.747911 122.185821533203, 2.411268
122.186393737793, 2.716728 122.186973571777, 2.531919 122.187553405762, 1.950748
122.188125610352, 0 122.497276306152, 0 122.497856140137, 1.665697 122.498435974121, 2.377296
122.4990234375, 2.585603 122.499603271484, 2.268105 122.500183105469, 1.643791
122.500755310059, 0 124.137069702148, 0 124.137657165527, 1.416521 124.138252258301, 2.318124
124.13883972168, 2.641588 124.139434814453, 2.16961 124.140022277832, 1.269736
124.140609741211, 0 126.496200561523, 0 126.496810913086, 1.623389 126.497421264648, 2.554736
126.498031616211, 2.776252 126.498641967773, 2.101218 126.499244689941, 1.01105
126.499855041504, 0 126.665580749512, 0 126.666191101074, 1.8105 126.666801452637, 2.722172
126.667411804199, 3.006908 126.668022155762, 2.429168 126.668632507324, 1.356722
126.669227600098, 0 131.405334472656, 0 131.405975341797, 1.945393 131.406616210938, 2.667505
131.407257080078, 2.989755 131.407913208008, 2.677651 131.408554077148, 1.903265
131.409194946289, 0 133.114105224609, 0 133.114761352539, 1.240276 133.115417480469, 2.071935
133.116073608398, 2.587284 133.116729736328, 2.494788 133.117385864258, 1.857421
133.118041992188, 0 136.039321899414, 0 136.040008544922, 1.351245 136.040679931641, 2.097378
136.041366577148, 2.47373 136.042037963867, 2.242751 136.042724609375, 1.521235
136.043380737305, 0 142.665115356445, 0 142.665832519531, 1.29836 142.666564941406, 2.264453
142.667297363281, 3.042262 142.668029785156, 3.189589 142.668746948242, 2.623614
142.669479370117, 1.749257 142.670196533203, 0 148.542327880859, 0 148.543090820312, 1.964019
148.543869018555, 2.811255 148.544647216797, 3.00435 148.545425415039, 2.460945
148.546188354492, 1.558896 148.546966552734, 0 151.073623657227, 0 151.074417114258, 1.17213
151.075210571289, 2.448788 151.07600402832, 4.307019 151.076797485352, 3.801361
151.077590942383, 2.044089 151.078384399414, 1.42084 151.079177856445, 0
155.065063476562, 0 155.065887451172, 1.388358 155.066711425781, 2.169848
155.067535400391, 2.575031 155.068374633789, 2.352781 155.069198608398, 1.683085
155.070007324219, 0 159.862518310547, 0 159.863388061523, 1.473376 159.8642578125, 2.586566
159.865127563477, 3.3361 159.865982055664, 3.257268 159.866851806641, 2.469122
159.867721557617, 1.487428 159.868576049805, 0 162.759246826172, 0 162.760131835938, 1.365544
162.761016845703, 2.283255 162.761901855469, 2.785123 162.762802124023, 2.488831
162.763687133789, 1.627146 162.764907836914, 0 163.03532409668, 0 163.036209106445, 1.641895
163.037109375, 3.370103 163.037994384766, 9.934671 163.038879394531, 18.580213
163.039779663086, 26.631454 163.040664672852, 23.089725 163.041549682617, 13.433343
163.042449951172, 4.568723 163.043334960938, 0.211739 163.043884277344, 0
164.038848876953, 0 164.039749145508, 0.85878 164.040649414062, 2.05781
164.041534423828, 4.172022 164.042434692383, 6.35934 164.043334960938, 5.955155
164.044235229492, 3.426424 164.045135498047, 1.15019 164.046035766602, 0
164.837219238281, 0 164.838119506836, 1.605848 164.83903503418, 2.398144
164.839935302734, 2.766982 164.840835571289, 2.336952 164.841751098633, 1.353691
164.842651367187, 0 167.822448730469, 0 167.823379516602, 1.333282 167.824310302734, 2.131853
167.825241088867, 2.535925 167.826171875, 2.286205 167.827102661133, 1.534836
167.828033447266, 0 169.755020141602, 0 169.755966186523, 1.349507 169.756912231445, 2.017583
169.757858276367, 2.503817 169.758804321289, 2.34917 169.759750366211, 1.521234
169.760696411133, 0 173.041870117187, 0 173.042846679687, 1.258962 173.043823242187, 3.438861
173.044799804687, 5.730877 173.045776367187, 6.112529 173.046737670898, 4.267803
173.047714233398, 2.350423 173.048690795898, 1.084473 173.049652099609, 0
175.918930053711, 0 175.919921875, 1.276578 175.920928955078, 2.035665
175.921920776367, 2.580868 175.922927856445, 2.454725 175.923919677734, 1.665545
175.924911499023, 0 177.037261962891, 0 177.038269042969, 1.768177 177.039276123047, 2.688133
177.040283203125, 2.91065 177.041290283203, 2.293459 177.042297363281, 1.262486
177.043304443359, 0 177.123962402344, 0 177.124969482422, 1.41396 177.1259765625, 2.172433
177.126983642578, 2.517239 177.127990722656, 2.16818 177.128997802734, 1.338733
177.130554199219, 0 179.030685424805, 0 179.031723022461, 1.662112 179.032745361328, 4.789558
179.033767700195, 9.212643 179.034790039062, 13.541009 179.03581237793, 11.992271
179.036834716797, 6.93102 179.037872314453, 2.344311 179.03889465332, 0
187.941833496094, 0 187.942932128906, 1.277448 187.944046020508, 2.174904
187.94514465332, 2.538468 187.946243286133, 2.142639 187.947341918945, 1.277483
187.948440551758, 0 191.050872802734, 0 191.052001953125, 1.085542 191.053131103516, 3.786472
191.054260253906, 6.983761 191.055389404297, 9.39865 191.056518554688, 7.271713
191.057647705078, 3.913342 191.058776855469, 0.695398 191.060485839844, 0
195.044525146484, 0 195.045684814453, 1.505192 195.046844482422, 3.891525
195.04801940918, 10.849699 195.049179077148, 21.437503 195.050354003906, 32.877964
195.051513671875, 33.421329 195.052673339844, 21.386844 195.053848266602, 9.972827
195.05500793457, 1.586998 195.0556640625, 0 197.04150390625, 0 197.042694091797, 1.885694
197.043869018555, 4.057038 197.045059204102, 5.42008 197.046234130859, 4.245372
197.047424316406, 2.149354 197.048599243164, 0.160871 197.049911499023, 0
218.369064331055, 0 218.37043762207, 1.466496 218.371826171875, 2.426476
218.373199462891, 2.989457 218.374588012695, 2.852029 218.375961303711, 2.138411
218.377349853516, 1.301969 218.378723144531, 0 224.04362487793, 0 224.045059204102, 1.01705
224.046493530273, 3.001512 224.047927856445, 5.092735 224.049377441406, 4.918711
224.050811767578, 3.049963 224.05224609375, 1.482084 224.053848266602, 0
257.010620117188, 0 257.012390136719, 1.338362 257.01416015625, 2.187912
257.015930175781, 2.669095 257.017669677734, 2.29745 257.019439697266, 1.244613
257.021301269531, 0 260.091186523437, 0 260.092987060547, 1.579623 260.094787597656, 2.478943
260.096588134766, 2.727844 260.098388671875, 2.297663 260.100189208984, 0
260.533203125, 0 260.535003662109, 1.554597 260.536804199219, 2.259344
260.538604736328, 2.514725 260.540405273438, 2.229413 260.542205810547, 1.58275
260.544006347656, 0 267.058074951172, 0 267.059936523438, 1.030503 267.061798095703, 3.209665
267.063659667969, 5.986761 267.065521240234, 8.582785 267.067413330078, 7.778599
267.069274902344, 4.752737 267.071136474609, 2.034507 267.072998046875, 0
268.065399169922, 0 268.067291259766, 1.760561 268.069152832031, 2.77829
268.071044921875, 3.168318 268.072906494141, 2.67651 268.074798583984, 1.642834
268.076690673828, 0 271.531066894531, 0 271.532958984375, 1.700895 271.534881591797, 2.363178
271.536804199219, 2.617867 271.538726806641, 2.318383 271.540618896484, 1.624706
271.542541503906, 0 275.952545166016, 0 275.954528808594, 1.330019 275.956481933594, 2.427915
275.958435058594, 3.037603 275.960388183594, 2.822931 275.962371826172, 2.007273
275.964324951172, 0 280.85107421875, 0 280.853088378906, 1.322237 280.855102539063, 2.502538
280.857116699219, 4.626775 280.859130859375, 6.739211 280.861145019531, 6.592511
280.863159179688, 4.167989 280.865173339844, 1.873854 280.867858886719, 0
282.080017089844, 0 282.082061767578, 1.966467 282.084075927734, 5.92038
282.086120605469, 13.394932 282.088134765625, 21.847104 282.090148925781, 25.288975
282.092193603516, 17.904447 282.094207763672, 9.575989 282.096252441406, 2.307584
282.098266601563, 0 283.083282470703, 0 283.085327148437, 0.828013 283.087371826172, 2.801128
283.089385986328, 5.562811 283.091430664062, 8.34842 283.093475341797, 8.021705
283.095520019531, 4.966946 283.097564697266, 2.210359 283.099578857422, 0.281986
283.101623535156, 0 295.052368164062, 0 295.054534912109, 0.704257 295.056701660156, 3.424104
295.058868408203, 6.323832 295.06103515625, 8.430891 295.063201904297, 6.992494
295.065399169922, 4.190598 295.067565917969, 1.723346 295.069732666016, 0
297.851837158203, 0 297.854034423828, 0.716823 297.856231689453, 2.491674
297.858428955078, 5.242119 297.860626220703, 8.470538 297.862823486328, 10.102605
297.865020751953, 7.377322 297.867218017578, 3.909995 297.869415283203, 0.874541
297.871459960938, 0 310.094390869141, 0 310.096710205078, 0.745613 310.099060058594, 3.398898
310.101379394531, 13.384697 310.103729248047, 29.248601 310.106048583984, 46.293241
310.1083984375, 48.431283 310.110748291016, 32.144496 310.113067626953, 16.277081
310.115417480469, 4.647028 310.117736816406, 1.2938 310.120239257812, 0
311.106231689453, 0 311.108581542969, 2.174318 311.110931396484, 4.715848
311.11328125, 5.990753 311.115631103516, 3.985519 311.117980957031, 1.828564
311.120330810547, 0 312.1181640625, 0 312.120513916016, 1.948702 312.122863769531, 3.017958
312.125244140625, 3.347901 312.127593994141, 2.760547 312.129943847656, 1.69539
312.13232421875, 0 312.153564453125, 0 312.155914306641, 1.857319 312.158264160156, 3.736712
312.160614013672, 5.069682 312.162994384766, 3.652127 312.165344238281, 1.669304
312.167694091797, 0 318.990661621094, 0 318.993103027344, 1.596876 318.995544433594, 2.499413
318.997985839844, 2.874799 319.000427246094, 2.431676 319.002868652344, 1.50008
319.005310058594, 0 324.076629638672, 0 324.0791015625, 1.45256 324.081604003906, 3.552724
324.084106445313, 5.750384 324.086608886719, 6.172556 324.089111328125, 3.868126
324.091583251953, 1.541962 324.094085693359, 0 324.114074707031, 0 324.116546630859, 1.459602
324.119049072266, 2.508247 324.121551513672, 3.431164 324.124053955078, 4.207861
324.126556396484, 2.250723 324.129028320313, 0.523529 324.131530761719, 0
325.113433837891, 0 325.115936279297, 157.037342 325.118438720703, 390.934467
325.120941162109, 649.36552 325.123443603516, 1372.336102 325.125946044922, 3696.694946
325.128479003906, 6868.881989 325.130981445313, 10000 325.133483886719, 9176.129913
325.135986328125, 5628.952026 325.138488769531, 2322.750092 325.141021728516, 383.412933
325.143524169922, 0 326.116363525391, 0 326.118896484375, 10.817137 326.121398925781, 61.970061
326.123931884766, 119.270945 326.126434326172, 258.393621 326.128967285156, 690.482903
326.131500244141, 1328.017807 326.134002685547, 1998.597717 326.136535644531, 1952.810669
326.139038085938, 1234.035397 326.141571044922, 560.531616 326.144073486328, 106.122327
326.146606445313, 1.029536 326.148132324219, 0 333.088409423828, 0 333.091003417969, 1.904284
333.093627929687, 2.421085 333.096221923828, 2.569209 333.098815917969, 2.192627
333.101409912109, 1.488718 333.10400390625, 0 334.751281738281, 0 334.75390625, 1.553928
334.756530761719, 2.307411 334.759155273438, 2.600631 334.761779785156, 2.197231
334.764404296875, 1.3049 334.767028808594, 0 
##END=$$ End of the data block
